7,8,10,12,13,15,17,18-octaethyl-2H-porphyrin-2-ide;palladium

C36H43N4Pd- — CID 87284797

IUPAC7,8,10,12,13,15,17,18-octaethyl-2H-porphyrin-2-ide;palladium
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C(/CC)C5=N/C(=C(/CC)C1=N2)C(CC)=C5CC)C(CC)=C4CC)C=[C-]3.[Pd]
InChIInChI=1S/C36H43N4.Pd/c1-9-23-25(11-3)33-29(15-7)35-27(13-5)28(14-6)36(40-35)30(16-8)34-26(12-4)24(10-2)32(39-34)20-22-18-17-21(37-22)19-31(23)38-33;/h17,19-20H,9-16H2,1-8H3;/q-1;/b21-19-,22-20-,31-19-,32-20-,33-29-,34-30-,35-29-,36-30-;
InChIKeyJGZFNNUHVBVNHU-JTJOWCOOSA-N
MW638.19 g/mol
LogP9.62
Rot. Bonds8

About 7,8,10,12,13,15,17,18-octaethyl-2H-porphyrin-2-ide;palladium

7,8,10,12,13,15,17,18-octaethyl-2H-porphyrin-2-ide;palladium (PubChem CID 87284797) has the molecular formula C36H43N4Pd- and a molecular weight of 638.19 g/mol. Its IUPAC name is 7,8,10,12,13,15,17,18-octaethyl-2H-porphyrin-2-ide;palladium.

Molecular Properties

Compound Name7,8,10,12,13,15,17,18-octaethyl-2H-porphyrin-2-ide;palladium
PubChem CID87284797
Molecular FormulaC36H43N4Pd-
Molecular Weight638.19 g/mol
Exact Mass637.25
IUPAC Name7,8,10,12,13,15,17,18-octaethyl-2H-porphyrin-2-ide;palladium
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C(/CC)C5=N/C(=C(/CC)C1=N2)C(CC)=C5CC)C(CC)=C4CC)C=[C-]3.[Pd]
InChIInChI=1S/C36H43N4.Pd/c1-9-23-25(11-3)33-29(15-7)35-27(13-5)28(14-6)36(40-35)30(16-8)34-26(12-4)24(10-2)32(39-34)20-22-18-17-21(37-22)19-31(23)38-33;/h17,19-20H,9-16H2,1-8H3;/q-1;/b21-19-,22-20-,31-19-,32-20-,33-29-,34-30-,35-29-,36-30-;
InChIKeyJGZFNNUHVBVNHU-JTJOWCOOSA-N
XLogP9.62
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.19
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8,10,12,13,15,17,18-octaethyl-2H-porphyrin-2-ide;palladium?
The IUPAC name of 7,8,10,12,13,15,17,18-octaethyl-2H-porphyrin-2-ide;palladium (CID 87284797) is 7,8,10,12,13,15,17,18-octaethyl-2H-porphyrin-2-ide;palladium.
What is the SMILES notation for 7,8,10,12,13,15,17,18-octaethyl-2H-porphyrin-2-ide;palladium?
The canonical SMILES for 7,8,10,12,13,15,17,18-octaethyl-2H-porphyrin-2-ide;palladium is CCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C(/CC)C5=N/C(=C(/CC)C1=N2)C(CC)=C5CC)C(CC)=C4CC)C=[C-]3.[Pd].
What is the InChIKey of 7,8,10,12,13,15,17,18-octaethyl-2H-porphyrin-2-ide;palladium?
The InChIKey is JGZFNNUHVBVNHU-JTJOWCOOSA-N. The full InChI is InChI=1S/C36H43N4.Pd/c1-9-23-25(11-3)33-29(15-7)35-27(13-5)28(14-6)36(40-35)30(16-8)34-26(12-4)24(10-2)32(39-34)20-22-18-17-21(37-22)19-31(23)38-33;/h17,19-20H,9-16H2,1-8H3;/q-1;/b21-19-,22-20-,31-19-,32-20-,33-29-,34-30-,35-29-,36-30-;.
What are the key properties of 7,8,10,12,13,15,17,18-octaethyl-2H-porphyrin-2-ide;palladium?
7,8,10,12,13,15,17,18-octaethyl-2H-porphyrin-2-ide;palladium has a molecular weight of 638.19 g/mol, XLogP of 9.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,10,12,13,15,17,18-octaethyl-2H-porphyrin-2-ide;palladium is sourced from PubChem (CID 87284797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).